2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-yl]acetaldehyde

C20H19Cl2NO3 — CID 57219566

IUPAC2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-yl]acetaldehyde
SMILESCCCN1C(=O)C(CC=O)OC(c2ccccc2Cl)c2cc(Cl)ccc21
InChIInChI=1S/C20H19Cl2NO3/c1-2-10-23-17-8-7-13(21)12-15(17)19(14-5-3-4-6-16(14)22)26-18(9-11-24)20(23)25/h3-8,11-12,18-19H,2,9-10H2,1H3
InChIKeyHQLSPJHDUGGONF-UHFFFAOYSA-N
MW392.28 g/mol
LogP4.81
Rot. Bonds5

About 2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-yl]acetaldehyde

2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-yl]acetaldehyde (PubChem CID 57219566) has the molecular formula C20H19Cl2NO3 and a molecular weight of 392.28 g/mol. Its IUPAC name is 2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-yl]acetaldehyde
PubChem CID57219566
Molecular FormulaC20H19Cl2NO3
Molecular Weight392.28 g/mol
Exact Mass391.07
IUPAC Name2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-yl]acetaldehyde
SMILESCCCN1C(=O)C(CC=O)OC(c2ccccc2Cl)c2cc(Cl)ccc21
InChIInChI=1S/C20H19Cl2NO3/c1-2-10-23-17-8-7-13(21)12-15(17)19(14-5-3-4-6-16(14)22)26-18(9-11-24)20(23)25/h3-8,11-12,18-19H,2,9-10H2,1H3
InChIKeyHQLSPJHDUGGONF-UHFFFAOYSA-N
XLogP4.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetaldehyde
CID 59090872
(3S,5R)-7-chloro-5-(2-chlorophenyl)-3-(2-hydroxyethyl)-1-(2-methylpropyl)-5H-4,1-benzoxazepin-2-one;2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 67603146
ethyl 3-[(3R,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propanoate
CID 139908745
phenyl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 11733969
propan-2-yl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 11016285
ethyl (2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-ylidene]acetate
CID 10862982
2-[7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(cyanomethyl)acetamide
CID 57075485
benzyl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 11027785
2-amino-2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid
CID 67604565
methyl N-[[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-1-propyl-5H-4,1-benzoxazepin-5-yl]phenyl]methyl]carbamate
CID 91031234
3-hydroxy-1-propyl-3H-indol-2-one
CID 90417958
2-[(3S,5S)-7-chloro-1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide
CID 18392936

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-yl]acetaldehyde?
The IUPAC name of 2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-yl]acetaldehyde (CID 57219566) is 2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-yl]acetaldehyde.
What is the SMILES notation for 2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-yl]acetaldehyde?
The canonical SMILES for 2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-yl]acetaldehyde is CCCN1C(=O)C(CC=O)OC(c2ccccc2Cl)c2cc(Cl)ccc21.
What is the InChIKey of 2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-yl]acetaldehyde?
The InChIKey is HQLSPJHDUGGONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO3/c1-2-10-23-17-8-7-13(21)12-15(17)19(14-5-3-4-6-16(14)22)26-18(9-11-24)20(23)25/h3-8,11-12,18-19H,2,9-10H2,1H3.
What are the key properties of 2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-yl]acetaldehyde?
2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-yl]acetaldehyde has a molecular weight of 392.28 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-yl]acetaldehyde is sourced from PubChem (CID 57219566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).